期刊
CHEMICAL PHYSICS LETTERS
卷 485, 期 1-3, 页码 40-44出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.12.029
关键词
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The M06-L density functional has been assessed for its ability to predict the correct structure of a Tyr-Gly conformer for which MP2/6-31+G(d) predicts a folded 'closed book' conformer, whereas a more open conformation is predicted by B3LYP/6-31+G(d). Potential energy profiles were determined by computing the energy for geometries optimised at various fixed values of a distance that controls the degree of foldedness of the structure. The M06-L/6-31G(d) and M06-L/6-31+G(d) methods yield excellent agreement with the reference df-LCCSD(T0)/aug-cc-pVTZ profile. Thus, M06-L manifests itself as a very promising method to investigate the potential energy surface of small peptides containing aromatic residues. (C) 2009 Elsevier B. V. All rights reserved.
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